[2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate

C15H16N3O4S+ — CID 10273197

IUPAC[2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate
SMILESCCC(=O)ONNC(=O)c1ccc[n+](CC(=O)c2cccs2)c1
InChIInChI=1S/C15H15N3O4S/c1-2-14(20)22-17-16-15(21)11-5-3-7-18(9-11)10-12(19)13-6-4-8-23-13/h3-9,17H,2,10H2,1H3/p+1
InChIKeyHICYOXQGVOLNGN-UHFFFAOYSA-O
MW334.38 g/mol
LogP1.02
Rot. Bonds7

About [2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate

[2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate (PubChem CID 10273197) has the molecular formula C15H16N3O4S+ and a molecular weight of 334.38 g/mol. Its IUPAC name is [2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate.

Molecular Properties

Compound Name[2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate
PubChem CID10273197
Molecular FormulaC15H16N3O4S+
Molecular Weight334.38 g/mol
Exact Mass334.09
IUPAC Name[2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate
SMILESCCC(=O)ONNC(=O)c1ccc[n+](CC(=O)c2cccs2)c1
InChIInChI=1S/C15H15N3O4S/c1-2-14(20)22-17-16-15(21)11-5-3-7-18(9-11)10-12(19)13-6-4-8-23-13/h3-9,17H,2,10H2,1H3/p+1
InChIKeyHICYOXQGVOLNGN-UHFFFAOYSA-O
XLogP1.02
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide
CID 10136774
1-(2-oxo-2-thiophen-2-ylethyl)-N'-pyridin-2-ylpyridin-1-ium-3-carbohydrazide
CID 22992348
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride
CID 10273597
1-thiophen-2-ylpropan-1-one
CID 26179
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
dimethyl-(2-oxo-2-thiophen-2-ylethyl)sulfanium
CID 5200476
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
butanoyl 4-oxo-4-thiophen-2-ylbutanoate
CID 174440154
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
N-hydroxy-1-(2-hydroxyethyl)pyridin-1-ium-3-carboxamide
CID 87875567
2-dimethoxyphosphoryl-1-thiophen-2-ylethanone
CID 21329773

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate?
The IUPAC name of [2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate (CID 10273197) is [2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate.
What is the SMILES notation for [2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate?
The canonical SMILES for [2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate is CCC(=O)ONNC(=O)c1ccc[n+](CC(=O)c2cccs2)c1.
What is the InChIKey of [2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate?
The InChIKey is HICYOXQGVOLNGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O4S/c1-2-14(20)22-17-16-15(21)11-5-3-7-18(9-11)10-12(19)13-6-4-8-23-13/h3-9,17H,2,10H2,1H3/p+1.
What are the key properties of [2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate?
[2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate has a molecular weight of 334.38 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate is sourced from PubChem (CID 10273197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).